1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide

C22H29N5O2 — CID 19278943

IUPAC1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C22H29N5O2/c1-16-17(14-26(6)23-16)13-25(5)21(28)20-11-12-27(24-20)15-29-19-9-7-18(8-10-19)22(2,3)4/h7-12,14H,13,15H2,1-6H3
InChIKeyVBVJLLLVTPBMJG-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.53
Rot. Bonds6

About 1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide

1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide (PubChem CID 19278943) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
PubChem CID19278943
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C22H29N5O2/c1-16-17(14-26(6)23-16)13-25(5)21(28)20-11-12-27(24-20)15-29-19-9-7-18(8-10-19)22(2,3)4/h7-12,14H,13,15H2,1-6H3
InChIKeyVBVJLLLVTPBMJG-UHFFFAOYSA-N
XLogP3.53
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278705
[1-[(4-tert-butylphenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19473098
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19278358
1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19273684
methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate
CID 19341685
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19278925
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(4-fluorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278511
2-[(4-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478737
1-[(2,4-dimethylphenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278728
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19581523
1-[(4-tert-butylphenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19273902
1-[(4-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19279036

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide (CID 19278943) is 1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1ccn(COc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is VBVJLLLVTPBMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16-17(14-26(6)23-16)13-25(5)21(28)20-11-12-27(24-20)15-29-19-9-7-18(8-10-19)22(2,3)4/h7-12,14H,13,15H2,1-6H3.
What are the key properties of 1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide?
1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19278943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).