3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea

C18H26N6O — CID 72922280

IUPAC3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
SMILESCN(Cc1n[nH]c2c1CCCCC2)C(=O)Nc1ccnn1CC1CC1
InChIInChI=1S/C18H26N6O/c1-23(12-16-14-5-3-2-4-6-15(14)21-22-16)18(25)20-17-9-10-19-24(17)11-13-7-8-13/h9-10,13H,2-8,11-12H2,1H3,(H,20,25)(H,21,22)
InChIKeyHQVJZFUYGCRVEQ-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.95
Rot. Bonds5

About 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea

3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea (PubChem CID 72922280) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
PubChem CID72922280
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
SMILESCN(Cc1n[nH]c2c1CCCCC2)C(=O)Nc1ccnn1CC1CC1
InChIInChI=1S/C18H26N6O/c1-23(12-16-14-5-3-2-4-6-15(14)21-22-16)18(25)20-17-9-10-19-24(17)11-13-7-8-13/h9-10,13H,2-8,11-12H2,1H3,(H,20,25)(H,21,22)
InChIKeyHQVJZFUYGCRVEQ-UHFFFAOYSA-N
XLogP2.95
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea?
The IUPAC name of 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea (CID 72922280) is 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea?
The canonical SMILES for 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea is CN(Cc1n[nH]c2c1CCCCC2)C(=O)Nc1ccnn1CC1CC1.
What is the InChIKey of 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea?
The InChIKey is HQVJZFUYGCRVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-23(12-16-14-5-3-2-4-6-15(14)21-22-16)18(25)20-17-9-10-19-24(17)11-13-7-8-13/h9-10,13H,2-8,11-12H2,1H3,(H,20,25)(H,21,22).
What are the key properties of 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea?
3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea has a molecular weight of 342.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea is sourced from PubChem (CID 72922280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).