1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea

C15H27N9O2 — CID 133135237

IUPAC1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea
SMILESCC(C)[C@@H]1CN(C(=O)C2CNNC2n2cnnn2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C15H27N9O2/c1-9(2)11-6-23(7-12(11)18-15(26)22(3)4)14(25)10-5-16-19-13(10)24-8-17-20-21-24/h8-13,16,19H,5-7H2,1-4H3,(H,18,26)/t10?,11-,12+,13?/m0/s1
InChIKeyTYJCOXQWZXDGQS-CMOBGSAGSA-N
MW365.44 g/mol
LogP-1.35
Rot. Bonds4

About 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea

1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea (PubChem CID 133135237) has the molecular formula C15H27N9O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea
PubChem CID133135237
Molecular FormulaC15H27N9O2
Molecular Weight365.44 g/mol
Exact Mass365.23
IUPAC Name1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea
SMILESCC(C)[C@@H]1CN(C(=O)C2CNNC2n2cnnn2)C[C@H]1NC(=O)N(C)C
InChIInChI=1S/C15H27N9O2/c1-9(2)11-6-23(7-12(11)18-15(26)22(3)4)14(25)10-5-16-19-13(10)24-8-17-20-21-24/h8-13,16,19H,5-7H2,1-4H3,(H,18,26)/t10?,11-,12+,13?/m0/s1
InChIKeyTYJCOXQWZXDGQS-CMOBGSAGSA-N
XLogP-1.35
TPSA120.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea (CID 133135237) is 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea is CC(C)[C@@H]1CN(C(=O)C2CNNC2n2cnnn2)C[C@H]1NC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea?
The InChIKey is TYJCOXQWZXDGQS-CMOBGSAGSA-N. The full InChI is InChI=1S/C15H27N9O2/c1-9(2)11-6-23(7-12(11)18-15(26)22(3)4)14(25)10-5-16-19-13(10)24-8-17-20-21-24/h8-13,16,19H,5-7H2,1-4H3,(H,18,26)/t10?,11-,12+,13?/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea?
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea has a molecular weight of 365.44 g/mol, XLogP of -1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[3-(tetrazol-1-yl)pyrazolidine-4-carbonyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 133135237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).