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

C29H30N6O3 — CID 70654869

IUPACbenzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(N(Cc5ccccc5)C(=O)O)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C29H30N6O3/c1-33-15-17-34(18-16-33)24-11-9-23(10-12-24)28(36)30-27-19-26(31-32-27)22-7-13-25(14-8-22)35(29(37)38)20-21-5-3-2-4-6-21/h2-14,19H,15-18,20H2,1H3,(H,37,38)(H2,30,31,32,36)
InChIKeyRJASAOWYXLHRCO-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.77
Rot. Bonds7

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

benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid (PubChem CID 70654869) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
PubChem CID70654869
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Namebenzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(N(Cc5ccccc5)C(=O)O)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C29H30N6O3/c1-33-15-17-34(18-16-33)24-11-9-23(10-12-24)28(36)30-27-19-26(31-32-27)22-7-13-25(14-8-22)35(29(37)38)20-21-5-3-2-4-6-21/h2-14,19H,15-18,20H2,1H3,(H,37,38)(H2,30,31,32,36)
InChIKeyRJASAOWYXLHRCO-UHFFFAOYSA-N
XLogP4.77
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
CID 70655012
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
N-[5-[3-(ethylsulfonylamino)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 56680304
benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70655056
4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide
CID 177360104
benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid
CID 70655071
N-[2-[acetyl(benzyl)amino]-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 11516456
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
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-(4-fluorophenyl)-1H-pyrazol-3-yl]benzamide
CID 140931669
N-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 155102286

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid?
The IUPAC name of benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid (CID 70654869) is benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid.
What is the SMILES notation for benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid?
The canonical SMILES for benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(N(Cc5ccccc5)C(=O)O)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid?
The InChIKey is RJASAOWYXLHRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-33-15-17-34(18-16-33)24-11-9-23(10-12-24)28(36)30-27-19-26(31-32-27)22-7-13-25(14-8-22)35(29(37)38)20-21-5-3-2-4-6-21/h2-14,19H,15-18,20H2,1H3,(H,37,38)(H2,30,31,32,36).
What are the key properties of benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid?
benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid has a molecular weight of 510.60 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 70654869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).