4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide

C21H31N7O3 — CID 53379913

IUPAC4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCOCCCNC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C21H31N7O3/c1-27-9-11-28(12-10-27)15-16-4-6-17(7-5-16)24-20(29)19-18(14-23-26-19)25-21(30)22-8-3-13-31-2/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,26)(H,24,29)(H2,22,25,30)
InChIKeyKAFKIHPNFNSSJR-UHFFFAOYSA-N
MW429.53 g/mol
LogP1.57
Rot. Bonds9

About 4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide

4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 53379913) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is 4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID53379913
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Name4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCOCCCNC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C21H31N7O3/c1-27-9-11-28(12-10-27)15-16-4-6-17(7-5-16)24-20(29)19-18(14-23-26-19)25-21(30)22-8-3-13-31-2/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,26)(H,24,29)(H2,22,25,30)
InChIKeyKAFKIHPNFNSSJR-UHFFFAOYSA-N
XLogP1.57
TPSA114.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(furo[3,2-c]pyridin-4-ylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 118570936
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(pyrazolo[1,5-a]pyrimidin-7-ylamino)-1H-pyrazole-5-carboxamide
CID 155812314
4-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 141493476
methyl 4-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazole-5-carboxylate
CID 141493475
4-[(2-methylthieno[3,2-c]pyridin-3-yl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 172681843
4-benzyl-N-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 53379818
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
3-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide
CID 75369910
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
5-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-carboxamide
CID 108765983
2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 42753062
2,2,2-trichloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 108743657

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide (CID 53379913) is 4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide is COCCCNC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is KAFKIHPNFNSSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-27-9-11-28(12-10-27)15-16-4-6-17(7-5-16)24-20(29)19-18(14-23-26-19)25-21(30)22-8-3-13-31-2/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,26)(H,24,29)(H2,22,25,30).
What are the key properties of 4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide?
4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 1.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylcarbamoylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 53379913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).