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

C31H33N5O3 — CID 158697985

IUPACbenzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CCC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C31H33N5O3/c1-35-17-19-36(20-18-35)27-14-12-26(13-15-27)31(38)32-29-21-28(33-34-29)25-10-7-23(8-11-25)9-16-30(37)39-22-24-5-3-2-4-6-24/h2-8,10-15,21H,9,16-20,22H2,1H3,(H2,32,33,34,38)
InChIKeyTYSJXNYZQSNSGW-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.76
Rot. Bonds9

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

benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate (PubChem CID 158697985) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
PubChem CID158697985
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Namebenzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CCC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C31H33N5O3/c1-35-17-19-36(20-18-35)27-14-12-26(13-15-27)31(38)32-29-21-28(33-34-29)25-10-7-23(8-11-25)9-16-30(37)39-22-24-5-3-2-4-6-24/h2-8,10-15,21H,9,16-20,22H2,1H3,(H2,32,33,34,38)
InChIKeyTYSJXNYZQSNSGW-UHFFFAOYSA-N
XLogP4.76
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697987
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
benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
CID 70654869
benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70655056
phenyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
CID 70654499
[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl-(pyridin-3-ylmethyl)carbamic acid
CID 70655012
N-[5-[3-(ethylsulfonylamino)phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 56680304
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
4-(4-methylpiperazin-1-yl)-N-[5-[4-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-7-yl]-1H-pyrazol-3-yl]benzamide
CID 177360104
N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide
CID 11706503
N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-phenylpropanamide
CID 10969426
benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid
CID 70655071

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate?
The IUPAC name of benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate (CID 158697985) is benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate.
What is the SMILES notation for benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate?
The canonical SMILES for benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CCC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate?
The InChIKey is TYSJXNYZQSNSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-35-17-19-36(20-18-35)27-14-12-26(13-15-27)31(38)32-29-21-28(33-34-29)25-10-7-23(8-11-25)9-16-30(37)39-22-24-5-3-2-4-6-24/h2-8,10-15,21H,9,16-20,22H2,1H3,(H2,32,33,34,38).
What are the key properties of benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate?
benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate has a molecular weight of 523.64 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate is sourced from PubChem (CID 158697985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).