N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide

C23H32N6O3 — CID 118714273

IUPACN-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide
SMILESCOC1CCC(NC(=O)c2[nH]ncc2NC(=O)c2ccc(N3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C23H32N6O3/c1-28-11-13-29(14-12-28)18-7-3-16(4-8-18)22(30)26-20-15-24-27-21(20)23(31)25-17-5-9-19(32-2)10-6-17/h3-4,7-8,15,17,19H,5-6,9-14H2,1-2H3,(H,24,27)(H,25,31)(H,26,30)
InChIKeyVSKLRMDMJHGXAU-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.10
Rot. Bonds6

About N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide

N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide (PubChem CID 118714273) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide
PubChem CID118714273
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC NameN-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide
SMILESCOC1CCC(NC(=O)c2[nH]ncc2NC(=O)c2ccc(N3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C23H32N6O3/c1-28-11-13-29(14-12-28)18-7-3-16(4-8-18)22(30)26-20-15-24-27-21(20)23(31)25-17-5-9-19(32-2)10-6-17/h3-4,7-8,15,17,19H,5-6,9-14H2,1-2H3,(H,24,27)(H,25,31)(H,26,30)
InChIKeyVSKLRMDMJHGXAU-UHFFFAOYSA-N
XLogP2.10
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide (CID 118714273) is N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide is COC1CCC(NC(=O)c2[nH]ncc2NC(=O)c2ccc(N3CCN(C)CC3)cc2)CC1.
What is the InChIKey of N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is VSKLRMDMJHGXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-28-11-13-29(14-12-28)18-7-3-16(4-8-18)22(30)26-20-15-24-27-21(20)23(31)25-17-5-9-19(32-2)10-6-17/h3-4,7-8,15,17,19H,5-6,9-14H2,1-2H3,(H,24,27)(H,25,31)(H,26,30).
What are the key properties of N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide?
N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexyl)-4-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 118714273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).