N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide

C28H37N5O3 — CID 25183462

IUPACN-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide
SMILESCOc1cccc(CCN(c2cc(C(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)nn2C)C2CC2)c1
InChIInChI=1S/C28H37N5O3/c1-32-24(33(21-6-7-21)9-8-17-4-3-5-22(12-17)36-2)13-23(31-32)26(34)30-25-19-10-18-11-20(25)16-28(14-18,15-19)27(29)35/h3-5,12-13,18-21,25H,6-11,14-16H2,1-2H3,(H2,29,35)(H,30,34)
InChIKeyOFKIHEQBBCRJDH-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.05
Rot. Bonds9

About N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide

N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide (PubChem CID 25183462) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide
PubChem CID25183462
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide
SMILESCOc1cccc(CCN(c2cc(C(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)nn2C)C2CC2)c1
InChIInChI=1S/C28H37N5O3/c1-32-24(33(21-6-7-21)9-8-17-4-3-5-22(12-17)36-2)13-23(31-32)26(34)30-25-19-10-18-11-20(25)16-28(14-18,15-19)27(29)35/h3-5,12-13,18-21,25H,6-11,14-16H2,1-2H3,(H2,29,35)(H,30,34)
InChIKeyOFKIHEQBBCRJDH-UHFFFAOYSA-N
XLogP3.05
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide (CID 25183462) is N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide is COc1cccc(CCN(c2cc(C(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)nn2C)C2CC2)c1.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide?
The InChIKey is OFKIHEQBBCRJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-32-24(33(21-6-7-21)9-8-17-4-3-5-22(12-17)36-2)13-23(31-32)26(34)30-25-19-10-18-11-20(25)16-28(14-18,15-19)27(29)35/h3-5,12-13,18-21,25H,6-11,14-16H2,1-2H3,(H2,29,35)(H,30,34).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide?
N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25183462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).