N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide

C28H33N5O — CID 86290485

IUPACN-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCc2ccc(CN)cc2)cc(C)c1Cc1ccc(Cn2cc(C)cn2)cc1
InChIInChI=1S/C28H33N5O/c1-4-33-26(14-22-5-11-25(12-6-22)19-32-18-20(2)16-31-32)21(3)13-27(33)28(34)30-17-24-9-7-23(15-29)8-10-24/h5-13,16,18H,4,14-15,17,19,29H2,1-3H3,(H,30,34)
InChIKeyAPSRMPANLLTMGB-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.35
Rot. Bonds9

About N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide (PubChem CID 86290485) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide
PubChem CID86290485
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCc2ccc(CN)cc2)cc(C)c1Cc1ccc(Cn2cc(C)cn2)cc1
InChIInChI=1S/C28H33N5O/c1-4-33-26(14-22-5-11-25(12-6-22)19-32-18-20(2)16-31-32)21(3)13-27(33)28(34)30-17-24-9-7-23(15-29)8-10-24/h5-13,16,18H,4,14-15,17,19,29H2,1-3H3,(H,30,34)
InChIKeyAPSRMPANLLTMGB-UHFFFAOYSA-N
XLogP4.35
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135449325
N'-((E,2E)-2-Methyl-3-phenyl-2-propenylidene)-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 6869472
5-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-isoindol-1-one
CID 25093327
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 1473242
N-methyl-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 118660644
8-[4-(1-Methylpyrazol-4-yl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 118660845
US10022354, Example 71
CID 121279677
US10022354, Example 69
CID 121279703
3-(1-ME-1H-Pyrrol-2-YL)-N'-(3-PH-2-propenylidene)-1H-pyrazole-5-carbohydrazide
CID 6900541
N-[(Pyridin-2-Yl)methyl]-4-[4-(Pyridin-4-Yl)-1h-Pyrazol-1-Yl]benzamide
CID 3685259
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135453331
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-ethyl-N-methyl-1H-pyrrole-2-carboxamide
CID 135523935

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide (CID 86290485) is N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide is CCn1c(C(=O)NCc2ccc(CN)cc2)cc(C)c1Cc1ccc(Cn2cc(C)cn2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
The InChIKey is APSRMPANLLTMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-4-33-26(14-22-5-11-25(12-6-22)19-32-18-20(2)16-31-32)21(3)13-27(33)28(34)30-17-24-9-7-23(15-29)8-10-24/h5-13,16,18H,4,14-15,17,19,29H2,1-3H3,(H,30,34).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 86290485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).