[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid

C29H31N7O3 — CID 70655012

IUPAC[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CN(Cc5cccnc5)C(=O)O)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C29H31N7O3/c1-34-13-15-35(16-14-34)25-10-8-24(9-11-25)28(37)31-27-17-26(32-33-27)23-6-4-21(5-7-23)19-36(29(38)39)20-22-3-2-12-30-18-22/h2-12,17-18H,13-16,19-20H2,1H3,(H,38,39)(H2,31,32,33,37)
InChIKeyMXWKCCRQHOKHGJ-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.16
Rot. Bonds8

About [4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid

[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid (PubChem CID 70655012) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is [4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
PubChem CID70655012
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CN(Cc5cccnc5)C(=O)O)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C29H31N7O3/c1-34-13-15-35(16-14-34)25-10-8-24(9-11-25)28(37)31-27-17-26(32-33-27)23-6-4-21(5-7-23)19-36(29(38)39)20-22-3-2-12-30-18-22/h2-12,17-18H,13-16,19-20H2,1H3,(H,38,39)(H2,31,32,33,37)
InChIKeyMXWKCCRQHOKHGJ-UHFFFAOYSA-N
XLogP4.16
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
CID 70654869
benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697985
phenyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
CID 70654499
benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid
CID 70655071
ethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158283816
N-[5-[3-(ethylsulfonylamino)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 56680304
4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide
CID 177360104
2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 113163705
benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70655056
[4-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
CID 68723870
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(pyridin-3-ylmethylamino)acetamide
CID 108999433

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid?
The IUPAC name of [4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid (CID 70655012) is [4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid.
What is the SMILES notation for [4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid?
The canonical SMILES for [4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CN(Cc5cccnc5)C(=O)O)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of [4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid?
The InChIKey is MXWKCCRQHOKHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-34-13-15-35(16-14-34)25-10-8-24(9-11-25)28(37)31-27-17-26(32-33-27)23-6-4-21(5-7-23)19-36(29(38)39)20-22-3-2-12-30-18-22/h2-12,17-18H,13-16,19-20H2,1H3,(H,38,39)(H2,31,32,33,37).
What are the key properties of [4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid?
[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid has a molecular weight of 525.61 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid is sourced from PubChem (CID 70655012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).