3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide

C30H29ClFN5O — CID 19473671

IUPAC3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H29ClFN5O/c31-25-7-4-8-26(32)23(25)17-36-10-9-27(34-36)33-29(38)24-18-37(22-5-2-1-3-6-22)35-28(24)30-14-19-11-20(15-30)13-21(12-19)16-30/h1-10,18-21H,11-17H2,(H,33,34,38)
InChIKeyKGZFGIYBPNACRQ-UHFFFAOYSA-N
MW530.05 g/mol
LogP6.63
Rot. Bonds6

About 3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 19473671) has the molecular formula C30H29ClFN5O and a molecular weight of 530.05 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID19473671
Molecular FormulaC30H29ClFN5O
Molecular Weight530.05 g/mol
Exact Mass529.20
IUPAC Name3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H29ClFN5O/c31-25-7-4-8-26(32)23(25)17-36-10-9-27(34-36)33-29(38)24-18-37(22-5-2-1-3-6-22)35-28(24)30-14-19-11-20(15-30)13-21(12-19)16-30/h1-10,18-21H,11-17H2,(H,33,34,38)
InChIKeyKGZFGIYBPNACRQ-UHFFFAOYSA-N
XLogP6.63
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-adamantyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473788
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19285590
3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 19473794
3-(1-adamantyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473779
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
2-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-methylsulfanylbenzamide
CID 19285625
3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19473781
3-(1-adamantyl)-N-[3-(3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19297920
2-[5-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482421
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19285749
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide (CID 19473671) is 3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide is O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is KGZFGIYBPNACRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O/c31-25-7-4-8-26(32)23(25)17-36-10-9-27(34-36)33-29(38)24-18-37(22-5-2-1-3-6-22)35-28(24)30-14-19-11-20(15-30)13-21(12-19)16-30/h1-10,18-21H,11-17H2,(H,33,34,38).
What are the key properties of 3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 530.05 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).